N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

C20H21ClN2O4S2 — CID 154666153

IUPACN-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC(C)(O)C(O)c1cc(-c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)ccn1
InChIInChI=1S/C20H21ClN2O4S2/c1-20(2,25)19(24)17-8-12(6-7-22-17)13-9-18(28-11-13)15-5-4-14(10-16(15)21)23-29(3,26)27/h4-11,19,23-25H,1-3H3
InChIKeyCMZXYLAWRBTWPR-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.31
Rot. Bonds6

About N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666153) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666153
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC NameN-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC(C)(O)C(O)c1cc(-c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)ccn1
InChIInChI=1S/C20H21ClN2O4S2/c1-20(2,25)19(24)17-8-12(6-7-22-17)13-9-18(28-11-13)15-5-4-14(10-16(15)21)23-29(3,26)27/h4-11,19,23-25H,1-3H3
InChIKeyCMZXYLAWRBTWPR-UHFFFAOYSA-N
XLogP4.31
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666153) is N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is CC(C)(O)C(O)c1cc(-c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)ccn1.
What is the InChIKey of N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is CMZXYLAWRBTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-20(2,25)19(24)17-8-12(6-7-22-17)13-9-18(28-11-13)15-5-4-14(10-16(15)21)23-29(3,26)27/h4-11,19,23-25H,1-3H3.
What are the key properties of N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 452.99 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).